Electrochemical CO2 Reduction on Transition Metal Surfaces - from Thermodynamics to Kinetics

Download or read book Electrochemical CO2 Reduction on Transition Metal Surfaces - from Thermodynamics to Kinetics written by Chuan Shi and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Electrochemical CO2 reduction is a promising technology for the storage of renewable energy in the form of energy-dense hydrocarbons. Although this reaction has been studied experimentally for over a century, only in the last decade have advancements in density functional theory (DFT) and computing power allowed for the theoretical study of heterogeneous electrochemical CO2 reduction to thrive. Our work builds upon advances in the understanding of electrochemical interfaces to model electrochemical CO2 reduction at the fundamental level. First we explore the thermodynamics of CO2 reduction on transition metal surfaces with DFT calculations of binding energies. Then we use explicit simulations of the water-metal interface to calculate proton-electron transfer barriers. Finally we apply trends in barriers to predict electrochemical CO2 reduction reactivity from mean-field microkinetic modeling.